#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000403
_chemical_name_systematic          'Barium vanadium copper fluoride (2/2/1/12)'
_chemical_formula_structural       'Ba2 V (Cu V) F12'
_chemical_formula_sum              'Ba2 Cu F12 V2'
_publ_section_title
;
Complex copper(II) fluorides III. Crystal structure of Ba2 Cu V2 F12; A
new bidimensional M X4 network
;
loop_
_publ_author_name
  'Renaudin, J'
  'Laligant, Y'
  'Samouel, M'
  'de=Kozak, A'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    62
_journal_year                      1986
_journal_page_first                158
_journal_page_last                 163
_cell_length_a                     5.365(1)
_cell_length_b                     6.950(1)
_cell_length_c                     7.433(1)
_cell_angle_alpha                  65.05(1)
_cell_angle_beta                   70.26(2)
_cell_angle_gamma                  73.19(2)
_cell_volume                       233.0
_cell_formula_units_Z              1
_exptl_crystal_density_meas        4.65
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  V3+    3.000
  Cu2+   2.000
  F1-   -1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   2 i 0.7075(1) 0.7968(1) 0.7641(1) 1.  0 d
  V1    V3+    1 h 0.5 0.5 0.5 1.  0 d
  Cu1   Cu2+   2 i 0.0522(1) 0.7753(1) 0.1679(1) 0.5  0 d
  V2    V3+    2 i 0.0522(1) 0.7753(1) 0.1679(1) 0.5  0 d
  F1    F1-    2 i 0.1730(6) 0.6542(4) 0.9626(4) 1.  0 d
  F2    F1-    2 i 0.4649(5) 0.7813(4) 0.4946(4) 1.  0 d
  F3    F1-    2 i 0.1236(5) 0.4870(4) 0.6513(4) 1.  0 d
  F4    F1-    2 i 0.0224(5) 0.0950(4) 0.6419(4) 1.  0 d
  F5    F1-    2 i 0.2517(6) 0.0363(5) 0.9542(5) 1.  0 d
  F6    F1-    2 i 0.6039(5) 0.3894(5) 0.7616(4) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0170(1) -0.0087(1) -0.0020(1) 0.0141(1) -0.0024(1) 0.0164(1)
  V1    0.0096(3) -0.0046(3) -0.0028(3) 0.0084(3) -0.0006(2) 0.0113(3)
  Cu1   0.0116(2) -0.0043(2) -0.0027(2) 0.0089(2) 0.0003(2) 0.0101(2)
  V2    0.0116(2) -0.0043(2) -0.0027(2) 0.0089(2) 0.0003(2) 0.0101(2)
  F1    0.0289(14) -0.0109(10) -0.0052(10) 0.0197(11) -0.0039(10) 0.0170(11)
  F2    0.0222(12) -0.0063(9) -0.0088(10) 0.0091(9) 0.0002(8) 0.0213(12)
  F3    0.0147(10) -0.0061(9) -0.0029(9) 0.0175(11) -0.0013(9) 0.0183(12)
  F4    0.0199(11) -0.0081(8) 0.0001(8) 0.0172(10) -0.0046(9) 0.0121(10)
  F5    0.0162(11) -0.0200(13) -0.0079(10) 0.0404(17) 0.0038(10) 0.0248(14)
  F6    0.0159(10) -0.0069(9) -0.0045(8) 0.0202(11) 0.0047(9) 0.0134(10)
_refine_ls_R_factor_all            0.0327
_cod_database_code 1000403